# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = C2Mn # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 3.244079734e+02 0.92 3.015844396e+02 0.94 2.805264806e+02 0.96 2.610818989e+02 0.98 2.431127671e+02 1.00 2.264942694e+02 1.02 2.111136033e+02 1.04 1.968689357e+02 1.06 1.836682906e+02 1.08 1.714281350e+02 1.10 1.600723299e+02 1.12 1.495313871e+02 1.14 1.397418146e+02 1.16 1.306455359e+02 1.18 1.221893737e+02 1.20 1.143245899e+02 1.22 1.070064738e+02 1.24 1.001939746e+02 1.26 9.384937086e+01 1.28 8.793797404e+01 1.30 8.242786148e+01 1.32 7.728963557e+01 1.34 7.249620581e+01 1.36 6.802228561e+01 1.38 6.384381706e+01 1.40 6.000395400e+01 1.42 5.798290398e+01 1.44 5.728851339e+01 1.46 5.688588286e+01 1.48 5.620209383e+01 1.50 5.496747822e+01 1.52 5.310478650e+01 1.54 5.065166408e+01 1.56 4.770769042e+01 1.58 4.439922027e+01 1.60 4.085698501e+01 1.62 3.720268916e+01 1.64 3.354179639e+01 1.66 2.996047352e+01 1.68 2.652520314e+01 1.70 2.328402277e+01 1.72 2.026865744e+01 1.74 1.749704356e+01 1.76 1.497592676e+01 1.78 1.270332550e+01 1.80 1.067074691e+01 1.82 8.865101332e+00 1.84 7.270296982e+00 1.86 5.868526996e+00 1.88 4.641275560e+00 1.90 3.570063903e+00 1.92 2.636977294e+00 1.94 1.825006406e+00 1.96 1.118224840e+00 1.98 5.018147505e-01 2.00 -3.806883085e-02 2.02 -5.146526275e-01 2.04 -9.413026873e-01 2.06 -1.333270220e+00 2.08 -1.712749692e+00 2.10 -2.132116437e+00 2.12 -3.861562489e+00 2.14 -4.382627824e+00 2.16 -4.509632097e+00 2.18 -4.529330793e+00 2.20 -4.496258343e+00 2.22 -4.431872058e+00 2.24 -4.347171814e+00 2.26 -4.248699967e+00 2.28 -4.140737822e+00 2.30 -4.026276117e+00 2.32 -3.907502267e+00 2.34 -3.786069155e+00 2.36 -3.663254864e+00 2.38 -3.540063490e+00 2.40 -3.417290925e+00 2.42 -3.295517975e+00 2.44 -3.175136968e+00 2.46 -3.056464062e+00 2.48 -2.939759787e+00 2.50 -2.825238741e+00 2.52 -2.713076957e+00 2.54 -2.603417647e+00 2.56 -2.496375761e+00 2.58 -2.392041697e+00 2.60 -2.290484365e+00 2.62 -2.191754152e+00 2.64 -2.095895212e+00 2.66 -2.002945972e+00 2.68 -1.912927913e+00 2.70 -1.825846957e+00 2.72 -1.741695350e+00 2.74 -1.660453347e+00 2.76 -1.582090736e+00 2.78 -1.506568203e+00 2.80 -1.433838572e+00 2.82 -1.363847929e+00 2.84 -1.296536639e+00 2.86 -1.231840266e+00 2.88 -1.169690416e+00 2.90 -1.110015494e+00 2.92 -1.052741397e+00 2.94 -9.977921383e-01 2.96 -9.450904118e-01 2.98 -8.945581063e-01 3.00 -8.461167642e-01 3.02 -7.996879963e-01 3.04 -7.551938514e-01 3.06 -7.125571467e-01 3.08 -6.717017599e-01 3.10 -6.325528854e-01 3.12 -5.950372593e-01 3.14 -5.590833517e-01 3.16 -5.246215313e-01 3.18 -4.915842033e-01 3.20 -4.599059210e-01 3.22 -4.295234754e-01 3.24 -4.003759620e-01 3.26 -3.724048277e-01 3.28 -3.455538999e-01 3.30 -3.197693976e-01 3.32 -2.949999274e-01 3.34 -2.711964659e-01 3.36 -2.483123291e-01 3.38 -2.263031312e-01 3.40 -2.051267335e-01 3.42 -1.847431850e-01 3.44 -1.651146566e-01 3.46 -1.462053689e-01 3.48 -1.279815160e-01 3.50 -1.104111855e-01 3.52 -9.346427677e-02 3.54 -7.711241705e-02 3.56 -6.132887756e-02 3.58 -4.608848932e-02 3.60 -3.136756022e-02 3.62 -1.714379341e-02 3.64 -3.396207354e-03 3.66 9.894941401e-03 3.68 2.274823299e-02 3.70 3.518115623e-02 3.72 4.721017715e-02 3.74 5.885080464e-02 3.76 7.011765267e-02 3.78 8.102449908e-02 3.80 9.158434121e-02 3.82 1.018094482e-01 3.84 1.117114101e-01 3.86 1.213011836e-01 3.88 1.305891357e-01 3.90 1.395850829e-01 3.92 1.482983295e-01 3.94 1.567377019e-01 3.96 1.649115812e-01 3.98 1.728279333e-01 4.00 1.804943368e-01 4.02 1.879180089e-01 4.04 1.951058295e-01 4.06 2.020643636e-01 4.08 2.087998820e-01 4.10 2.153183803e-01 4.12 2.216255968e-01 4.14 2.277270291e-01 4.16 2.336279494e-01 4.18 2.393334186e-01 4.20 2.448482995e-01 4.22 2.501772693e-01 4.24 2.553248307e-01 4.26 2.601705969e-01 4.28 2.622474238e-01 4.30 2.555814159e-01 4.32 2.417681136e-01 4.34 2.423219653e-01 4.36 2.474171219e-01 4.38 2.523404698e-01 4.40 2.570953459e-01 4.42 2.616850211e-01 4.44 2.661127032e-01 4.46 2.703815396e-01 4.48 2.744946199e-01 4.50 2.784549781e-01 4.52 2.822655951e-01 4.54 2.859294001e-01 4.56 2.894492733e-01 4.58 2.928280467e-01 4.60 2.960685065e-01 4.62 2.991733940e-01 4.64 3.021454073e-01 4.66 3.049872025e-01 4.68 3.077013949e-01 4.70 3.102905598e-01 4.72 3.127572339e-01 4.74 3.151039163e-01 4.76 3.173330689e-01 4.78 3.194471176e-01 4.80 3.214484530e-01 4.82 3.233394308e-01 4.84 3.251223731e-01 4.86 3.267995682e-01 4.88 3.283732720e-01 4.90 3.298457077e-01 4.92 3.300511274e-01 4.94 3.140643526e-01 4.96 2.460762115e-01 4.98 1.053384259e-01 5.00 -1.983778021e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00